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AURORAFEINCHEMIE-ZINC04046877

 MMsINC code: MMs00464704
Type: Neutral
Formula: C23H31NO2
SMILES:   O1C2C(C=C3C(C2)(CCCC3C)C)C(CNC(C)c2ccccc2)C1=O
InChI:   InChI=1/C23H31NO2/c1-15-8-7-11-23(3)13-21-18(12-20(15)23)19(22(25)26-21)14-24-16(2)17-9-5-4-6-10-17/h4-6,9-10,12,15-16,18-19,21,24H,7-8,11,13-14H2,1-3H3/t15-,16-,18+,19+,21+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.506 g/mol  logS: -5.06537  SlogP: 4.7469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776114  Sterimol/B1: 2.35683  Sterimol/B2: 2.74759  Sterimol/B3: 4.80412
  Sterimol/B4: 7.29616  Sterimol/L: 17.5441 
 
 Surface and Volume Properties
  Accessible surface: 616.496  Positive charged surface: 416.498  Negative charged surface: 199.998  Volume: 366.75
  Hydrophobic surface: 513.965  Hydrophilic surface: 102.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00464705
AURORAFEINCHEMIE-ZINC04046877